[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate

C23H24N4O5 — CID 108543593

IUPAC[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)c3ccc4nc[nH]c4c3)CC2)cc1
InChIInChI=1S/C23H24N4O5/c1-2-31-23(30)32-18-7-4-16(5-8-18)21(28)26-10-3-11-27(13-12-26)22(29)17-6-9-19-20(14-17)25-15-24-19/h4-9,14-15H,2-3,10-13H2,1H3,(H,24,25)
InChIKeyZKDFDTQQUYADCL-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.09
Rot. Bonds4

About [4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate

[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate (PubChem CID 108543593) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is [4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
PubChem CID108543593
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)c3ccc4nc[nH]c4c3)CC2)cc1
InChIInChI=1S/C23H24N4O5/c1-2-31-23(30)32-18-7-4-16(5-8-18)21(28)26-10-3-11-27(13-12-26)22(29)17-6-9-19-20(14-17)25-15-24-19/h4-9,14-15H,2-3,10-13H2,1H3,(H,24,25)
InChIKeyZKDFDTQQUYADCL-UHFFFAOYSA-N
XLogP3.09
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
[4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929563
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108546406
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544139
ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929644
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543625
3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810196
ethyl [4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543613
3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
CID 65282069

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate (CID 108543593) is [4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)c3ccc4nc[nH]c4c3)CC2)cc1.
What is the InChIKey of [4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
The InChIKey is ZKDFDTQQUYADCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-2-31-23(30)32-18-7-4-16(5-8-18)21(28)26-10-3-11-27(13-12-26)22(29)17-6-9-19-20(14-17)25-15-24-19/h4-9,14-15H,2-3,10-13H2,1H3,(H,24,25).
What are the key properties of [4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate has a molecular weight of 436.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108543593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).